USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 202 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -131:sc= 0.839 (180deg=-0.965!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc=-0.000361 X(o=-0.00036,f=-0.1) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.0801 (180deg=-0.514) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.137 K(o=-0.14,f=-2.1!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.871 -8.896 -13.062 1.00 0.00 N ATOM 2 CA GLY A 1 -10.657 -7.506 -13.556 1.00 0.00 C ATOM 3 C GLY A 1 -11.117 -6.514 -12.495 1.00 0.00 C ATOM 4 O GLY A 1 -10.377 -6.198 -11.563 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.557 -9.574 -13.786 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.324 -9.043 -12.190 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.882 -9.043 -12.865 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.603 -7.348 -13.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.211 -7.348 -14.481 1.00 0.00 H new ATOM 10 N VAL A 2 -12.343 -6.022 -12.643 1.00 0.00 N ATOM 11 CA VAL A 2 -12.892 -5.064 -11.692 1.00 0.00 C ATOM 12 C VAL A 2 -12.806 -5.612 -10.270 1.00 0.00 C ATOM 13 O VAL A 2 -12.615 -4.859 -9.315 1.00 0.00 O ATOM 14 CB VAL A 2 -14.351 -4.763 -12.037 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.838 -3.575 -11.205 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.462 -4.422 -13.525 1.00 0.00 C ATOM 0 H VAL A 2 -12.971 -6.269 -13.408 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.308 -4.146 -11.752 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.964 -5.637 -11.816 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.878 -3.360 -11.451 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.758 -3.816 -10.145 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.225 -2.701 -11.425 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.502 -4.207 -13.772 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.849 -3.548 -13.745 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.115 -5.268 -14.119 1.00 0.00 H new ATOM 26 N VAL A 3 -12.949 -6.927 -10.139 1.00 0.00 N ATOM 27 CA VAL A 3 -12.886 -7.564 -8.829 1.00 0.00 C ATOM 28 C VAL A 3 -11.457 -7.558 -8.297 1.00 0.00 C ATOM 29 O VAL A 3 -11.200 -7.101 -7.184 1.00 0.00 O ATOM 30 CB VAL A 3 -13.388 -9.006 -8.924 1.00 0.00 C ATOM 31 CG1 VAL A 3 -13.546 -9.586 -7.518 1.00 0.00 C ATOM 32 CG2 VAL A 3 -14.740 -9.030 -9.640 1.00 0.00 C ATOM 0 H VAL A 3 -13.108 -7.567 -10.917 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.520 -7.002 -8.144 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.669 -9.604 -9.485 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.904 -10.613 -7.586 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.583 -9.570 -7.008 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.264 -8.988 -6.956 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -15.098 -10.057 -9.708 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.459 -8.432 -9.080 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.628 -8.618 -10.643 1.00 0.00 H new ATOM 42 N ASP A 4 -10.532 -8.070 -9.100 1.00 0.00 N ATOM 43 CA ASP A 4 -9.132 -8.119 -8.699 1.00 0.00 C ATOM 44 C ASP A 4 -8.606 -6.717 -8.404 1.00 0.00 C ATOM 45 O ASP A 4 -8.002 -6.478 -7.359 1.00 0.00 O ATOM 46 CB ASP A 4 -8.297 -8.760 -9.802 1.00 0.00 C ATOM 47 CG ASP A 4 -6.989 -9.298 -9.230 1.00 0.00 C ATOM 48 OD1 ASP A 4 -5.943 -8.856 -9.676 1.00 0.00 O ATOM 49 OD2 ASP A 4 -7.052 -10.145 -8.353 1.00 0.00 O ATOM 0 H ASP A 4 -10.724 -8.454 -10.025 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.055 -8.718 -7.792 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.858 -9.570 -10.269 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.087 -8.027 -10.581 1.00 0.00 H new ATOM 54 N ILE A 5 -8.837 -5.797 -9.334 1.00 0.00 N ATOM 55 CA ILE A 5 -8.379 -4.423 -9.170 1.00 0.00 C ATOM 56 C ILE A 5 -8.848 -3.842 -7.839 1.00 0.00 C ATOM 57 O ILE A 5 -8.190 -2.971 -7.268 1.00 0.00 O ATOM 58 CB ILE A 5 -8.914 -3.569 -10.317 1.00 0.00 C ATOM 59 CG1 ILE A 5 -8.468 -4.184 -11.656 1.00 0.00 C ATOM 60 CG2 ILE A 5 -8.402 -2.132 -10.166 1.00 0.00 C ATOM 61 CD1 ILE A 5 -7.338 -3.366 -12.266 1.00 0.00 C ATOM 0 H ILE A 5 -9.336 -5.977 -10.205 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.289 -4.420 -9.179 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.004 -3.545 -10.295 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.138 -5.211 -11.500 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.312 -4.221 -12.345 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.784 -1.522 -10.985 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.745 -1.721 -9.217 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.312 -2.130 -10.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.034 -3.814 -13.212 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.680 -2.346 -12.441 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.489 -3.352 -11.582 1.00 0.00 H new ATOM 73 N LEU A 6 -9.987 -4.321 -7.350 1.00 0.00 N ATOM 74 CA LEU A 6 -10.529 -3.830 -6.089 1.00 0.00 C ATOM 75 C LEU A 6 -9.555 -4.102 -4.943 1.00 0.00 C ATOM 76 O LEU A 6 -9.509 -3.355 -3.966 1.00 0.00 O ATOM 77 CB LEU A 6 -11.899 -4.486 -5.823 1.00 0.00 C ATOM 78 CG LEU A 6 -11.783 -5.623 -4.793 1.00 0.00 C ATOM 79 CD1 LEU A 6 -11.642 -5.049 -3.372 1.00 0.00 C ATOM 80 CD2 LEU A 6 -13.043 -6.494 -4.868 1.00 0.00 C ATOM 0 H LEU A 6 -10.548 -5.042 -7.803 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.668 -2.751 -6.155 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.600 -3.734 -5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.305 -4.877 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.899 -6.220 -5.018 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.561 -5.867 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.747 -4.429 -3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.518 -4.445 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.970 -7.303 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -13.920 -5.885 -4.647 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.136 -6.914 -5.870 1.00 0.00 H new ATOM 92 N LYS A 7 -8.778 -5.174 -5.069 1.00 0.00 N ATOM 93 CA LYS A 7 -7.811 -5.529 -4.038 1.00 0.00 C ATOM 94 C LYS A 7 -6.699 -4.491 -3.974 1.00 0.00 C ATOM 95 O LYS A 7 -6.245 -4.109 -2.895 1.00 0.00 O ATOM 96 CB LYS A 7 -7.237 -6.916 -4.339 1.00 0.00 C ATOM 97 CG LYS A 7 -6.019 -6.816 -5.267 1.00 0.00 C ATOM 98 CD LYS A 7 -5.827 -8.148 -5.991 1.00 0.00 C ATOM 99 CE LYS A 7 -4.608 -8.060 -6.910 1.00 0.00 C ATOM 100 NZ LYS A 7 -4.345 -9.397 -7.516 1.00 0.00 N ATOM 0 H LYS A 7 -8.799 -5.807 -5.869 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.308 -5.551 -3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.950 -7.405 -3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.003 -7.538 -4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.163 -6.013 -5.990 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.127 -6.570 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.692 -8.951 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.717 -8.389 -6.572 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.782 -7.322 -7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.737 -7.727 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.339 -9.636 -7.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.926 -10.115 -7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.586 -9.373 -8.527 1.00 0.00 H new ATOM 114 N GLY A 8 -6.270 -4.042 -5.143 1.00 0.00 N ATOM 115 CA GLY A 8 -5.209 -3.046 -5.233 1.00 0.00 C ATOM 116 C GLY A 8 -5.420 -1.938 -4.207 1.00 0.00 C ATOM 117 O GLY A 8 -4.491 -1.202 -3.874 1.00 0.00 O ATOM 0 H GLY A 8 -6.638 -4.350 -6.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.242 -3.522 -5.068 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.188 -2.620 -6.236 1.00 0.00 H new ATOM 121 N ALA A 9 -6.647 -1.825 -3.711 1.00 0.00 N ATOM 122 CA ALA A 9 -6.970 -0.803 -2.722 1.00 0.00 C ATOM 123 C ALA A 9 -6.201 -1.049 -1.429 1.00 0.00 C ATOM 124 O ALA A 9 -5.573 -0.140 -0.888 1.00 0.00 O ATOM 125 CB ALA A 9 -8.472 -0.809 -2.435 1.00 0.00 C ATOM 0 H ALA A 9 -7.429 -2.424 -3.975 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.682 0.169 -3.123 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.704 -0.043 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.019 -0.603 -3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.765 -1.786 -2.050 1.00 0.00 H new ATOM 131 N ALA A 10 -6.254 -2.284 -0.940 1.00 0.00 N ATOM 132 CA ALA A 10 -5.558 -2.637 0.292 1.00 0.00 C ATOM 133 C ALA A 10 -4.079 -2.277 0.193 1.00 0.00 C ATOM 134 O ALA A 10 -3.464 -1.864 1.176 1.00 0.00 O ATOM 135 CB ALA A 10 -5.703 -4.136 0.564 1.00 0.00 C ATOM 0 H ALA A 10 -6.767 -3.051 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.004 -2.075 1.113 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.180 -4.391 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.759 -4.387 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.273 -4.699 -0.264 1.00 0.00 H new ATOM 141 N LYS A 11 -3.514 -2.435 -0.999 1.00 0.00 N ATOM 142 CA LYS A 11 -2.106 -2.122 -1.213 1.00 0.00 C ATOM 143 C LYS A 11 -1.836 -0.650 -0.921 1.00 0.00 C ATOM 144 O LYS A 11 -0.783 -0.295 -0.391 1.00 0.00 O ATOM 145 CB LYS A 11 -1.711 -2.442 -2.657 1.00 0.00 C ATOM 146 CG LYS A 11 -0.213 -2.191 -2.850 1.00 0.00 C ATOM 147 CD LYS A 11 0.278 -2.949 -4.085 1.00 0.00 C ATOM 148 CE LYS A 11 1.775 -2.701 -4.277 1.00 0.00 C ATOM 149 NZ LYS A 11 2.319 -3.683 -5.257 1.00 0.00 N ATOM 0 H LYS A 11 -4.005 -2.775 -1.826 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.510 -2.731 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.948 -3.481 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.285 -1.823 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.025 -1.124 -2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.338 -2.517 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.088 -4.016 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.271 -2.621 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.944 -1.685 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.295 -2.796 -3.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.337 -3.515 -5.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.171 -4.648 -4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.830 -3.572 -6.168 1.00 0.00 H new ATOM 163 N ASP A 12 -2.794 0.203 -1.271 1.00 0.00 N ATOM 164 CA ASP A 12 -2.649 1.636 -1.041 1.00 0.00 C ATOM 165 C ASP A 12 -2.407 1.918 0.439 1.00 0.00 C ATOM 166 O ASP A 12 -1.560 2.739 0.792 1.00 0.00 O ATOM 167 CB ASP A 12 -3.908 2.370 -1.506 1.00 0.00 C ATOM 168 CG ASP A 12 -3.706 3.876 -1.386 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.889 4.559 -2.380 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.370 4.325 -0.303 1.00 0.00 O ATOM 0 H ASP A 12 -3.672 -0.070 -1.712 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.792 1.993 -1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.132 2.106 -2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.763 2.060 -0.905 1.00 0.00 H new ATOM 175 N ILE A 13 -3.153 1.232 1.299 1.00 0.00 N ATOM 176 CA ILE A 13 -3.005 1.417 2.738 1.00 0.00 C ATOM 177 C ILE A 13 -1.719 0.761 3.228 1.00 0.00 C ATOM 178 O ILE A 13 -0.895 1.400 3.882 1.00 0.00 O ATOM 179 CB ILE A 13 -4.205 0.814 3.475 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.471 1.631 3.165 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.940 0.838 4.984 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.187 1.037 1.950 1.00 0.00 C ATOM 0 H ILE A 13 -3.860 0.549 1.028 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.959 2.486 2.945 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.351 -0.214 3.145 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.137 1.629 4.028 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.206 2.670 2.970 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.793 0.409 5.510 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.046 0.255 5.206 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.792 1.867 5.311 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.083 1.619 1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.522 1.063 1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.467 0.005 2.161 1.00 0.00 H new ATOM 194 N ALA A 14 -1.553 -0.519 2.906 1.00 0.00 N ATOM 195 CA ALA A 14 -0.362 -1.251 3.316 1.00 0.00 C ATOM 196 C ALA A 14 0.897 -0.528 2.849 1.00 0.00 C ATOM 197 O ALA A 14 1.857 -0.379 3.604 1.00 0.00 O ATOM 198 CB ALA A 14 -0.390 -2.664 2.732 1.00 0.00 C ATOM 0 H ALA A 14 -2.224 -1.066 2.366 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.350 -1.310 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.504 -3.204 3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.275 -3.189 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.419 -2.607 1.644 1.00 0.00 H new ATOM 204 N GLY A 15 0.884 -0.082 1.597 1.00 0.00 N ATOM 205 CA GLY A 15 2.029 0.625 1.036 1.00 0.00 C ATOM 206 C GLY A 15 2.344 1.879 1.845 1.00 0.00 C ATOM 207 O GLY A 15 3.504 2.159 2.148 1.00 0.00 O ATOM 0 H GLY A 15 0.099 -0.197 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.898 -0.033 1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.822 0.897 0.001 1.00 0.00 H new ATOM 211 N HIS A 16 1.303 2.629 2.193 1.00 0.00 N ATOM 212 CA HIS A 16 1.481 3.852 2.967 1.00 0.00 C ATOM 213 C HIS A 16 2.305 3.570 4.223 1.00 0.00 C ATOM 214 O HIS A 16 3.098 4.406 4.656 1.00 0.00 O ATOM 215 CB HIS A 16 0.108 4.431 3.340 1.00 0.00 C ATOM 216 CG HIS A 16 0.045 4.742 4.813 1.00 0.00 C ATOM 217 ND1 HIS A 16 0.541 5.925 5.341 1.00 0.00 N ATOM 218 CD2 HIS A 16 -0.454 4.037 5.880 1.00 0.00 C ATOM 219 CE1 HIS A 16 0.331 5.896 6.670 1.00 0.00 C ATOM 220 NE2 HIS A 16 -0.273 4.767 7.050 1.00 0.00 N ATOM 0 H HIS A 16 0.335 2.414 1.954 1.00 0.00 H new ATOM 0 HA HIS A 16 2.020 4.582 2.364 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.079 5.337 2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.676 3.720 3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.917 3.063 5.820 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.616 6.688 7.346 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.544 4.498 7.996 1.00 0.00 H new ATOM 228 N LEU A 17 2.113 2.388 4.798 1.00 0.00 N ATOM 229 CA LEU A 17 2.846 2.008 6.000 1.00 0.00 C ATOM 230 C LEU A 17 4.335 1.879 5.699 1.00 0.00 C ATOM 231 O LEU A 17 5.178 2.328 6.476 1.00 0.00 O ATOM 232 CB LEU A 17 2.316 0.675 6.537 1.00 0.00 C ATOM 233 CG LEU A 17 2.806 0.461 7.977 1.00 0.00 C ATOM 234 CD1 LEU A 17 1.821 1.101 8.961 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.904 -1.039 8.267 1.00 0.00 C ATOM 0 H LEU A 17 1.462 1.682 4.455 1.00 0.00 H new ATOM 0 HA LEU A 17 2.703 2.785 6.751 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.226 0.669 6.509 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.655 -0.144 5.902 1.00 0.00 H new ATOM 0 HG LEU A 17 3.787 0.923 8.093 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.173 0.946 9.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.749 2.170 8.760 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.839 0.643 8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.252 -1.190 9.289 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.923 -1.498 8.146 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.607 -1.499 7.573 1.00 0.00 H new ATOM 247 N ALA A 18 4.652 1.264 4.564 1.00 0.00 N ATOM 248 CA ALA A 18 6.044 1.082 4.168 1.00 0.00 C ATOM 249 C ALA A 18 6.756 2.427 4.078 1.00 0.00 C ATOM 250 O ALA A 18 7.984 2.496 4.122 1.00 0.00 O ATOM 251 CB ALA A 18 6.112 0.374 2.814 1.00 0.00 C ATOM 0 H ALA A 18 3.970 0.886 3.907 1.00 0.00 H new ATOM 0 HA ALA A 18 6.541 0.472 4.922 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.155 0.242 2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.629 -0.600 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.601 0.976 2.063 1.00 0.00 H new ATOM 257 N SER A 19 5.976 3.496 3.949 1.00 0.00 N ATOM 258 CA SER A 19 6.542 4.836 3.852 1.00 0.00 C ATOM 259 C SER A 19 7.482 5.110 5.022 1.00 0.00 C ATOM 260 O SER A 19 8.523 5.748 4.859 1.00 0.00 O ATOM 261 CB SER A 19 5.422 5.877 3.841 1.00 0.00 C ATOM 262 OG SER A 19 5.944 7.124 3.401 1.00 0.00 O ATOM 0 H SER A 19 4.957 3.461 3.909 1.00 0.00 H new ATOM 0 HA SER A 19 7.109 4.902 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.616 5.554 3.182 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.996 5.980 4.839 1.00 0.00 H new ATOM 0 HG SER A 19 5.228 7.793 3.391 1.00 0.00 H new ATOM 268 N LYS A 20 7.109 4.626 6.202 1.00 0.00 N ATOM 269 CA LYS A 20 7.928 4.826 7.392 1.00 0.00 C ATOM 270 C LYS A 20 9.340 4.294 7.163 1.00 0.00 C ATOM 271 O LYS A 20 10.325 4.948 7.509 1.00 0.00 O ATOM 272 CB LYS A 20 7.289 4.114 8.592 1.00 0.00 C ATOM 273 CG LYS A 20 7.156 5.085 9.774 1.00 0.00 C ATOM 274 CD LYS A 20 5.972 6.033 9.539 1.00 0.00 C ATOM 275 CE LYS A 20 4.693 5.414 10.110 1.00 0.00 C ATOM 276 NZ LYS A 20 4.759 5.424 11.600 1.00 0.00 N ATOM 0 H LYS A 20 6.252 4.096 6.360 1.00 0.00 H new ATOM 0 HA LYS A 20 7.987 5.894 7.599 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.307 3.729 8.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.897 3.257 8.882 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.009 4.528 10.699 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.075 5.659 9.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.165 6.995 10.013 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.851 6.222 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.822 5.974 9.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.577 4.393 9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.796 5.469 11.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.227 4.557 11.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.300 6.253 11.918 1.00 0.00 H new ATOM 290 N VAL A 21 9.432 3.103 6.579 1.00 0.00 N ATOM 291 CA VAL A 21 10.728 2.493 6.309 1.00 0.00 C ATOM 292 C VAL A 21 11.465 3.263 5.218 1.00 0.00 C ATOM 293 O VAL A 21 12.654 3.554 5.344 1.00 0.00 O ATOM 294 CB VAL A 21 10.541 1.039 5.873 1.00 0.00 C ATOM 295 CG1 VAL A 21 11.909 0.380 5.687 1.00 0.00 C ATOM 296 CG2 VAL A 21 9.754 0.284 6.947 1.00 0.00 C ATOM 0 H VAL A 21 8.630 2.545 6.286 1.00 0.00 H new ATOM 0 HA VAL A 21 11.321 2.524 7.223 1.00 0.00 H new ATOM 0 HB VAL A 21 9.994 1.010 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.775 -0.656 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.471 0.918 4.923 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.457 0.408 6.629 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.620 -0.753 6.638 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.302 0.314 7.889 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.779 0.752 7.080 1.00 0.00 H new ATOM 306 N MET A 22 10.750 3.592 4.147 1.00 0.00 N ATOM 307 CA MET A 22 11.346 4.330 3.040 1.00 0.00 C ATOM 308 C MET A 22 12.057 5.577 3.560 1.00 0.00 C ATOM 309 O MET A 22 13.153 5.913 3.111 1.00 0.00 O ATOM 310 CB MET A 22 10.256 4.731 2.036 1.00 0.00 C ATOM 311 CG MET A 22 10.778 4.562 0.607 1.00 0.00 C ATOM 312 SD MET A 22 10.788 2.805 0.173 1.00 0.00 S ATOM 313 CE MET A 22 11.486 2.986 -1.487 1.00 0.00 C ATOM 0 H MET A 22 9.764 3.361 4.023 1.00 0.00 H new ATOM 0 HA MET A 22 12.075 3.691 2.542 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.369 4.115 2.184 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.958 5.766 2.204 1.00 0.00 H new ATOM 0 HG2 MET A 22 10.149 5.116 -0.089 1.00 0.00 H new ATOM 0 HG3 MET A 22 11.784 4.974 0.525 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.582 2.004 -1.950 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.828 3.610 -2.092 1.00 0.00 H new ATOM 0 HE3 MET A 22 12.469 3.453 -1.420 1.00 0.00 H new ATOM 323 N ASN A 23 11.421 6.256 4.507 1.00 0.00 N ATOM 324 CA ASN A 23 11.995 7.466 5.086 1.00 0.00 C ATOM 325 C ASN A 23 13.321 7.159 5.775 1.00 0.00 C ATOM 326 O ASN A 23 14.286 7.914 5.650 1.00 0.00 O ATOM 327 CB ASN A 23 11.021 8.073 6.090 1.00 0.00 C ATOM 328 CG ASN A 23 11.352 9.544 6.324 1.00 0.00 C ATOM 329 OD1 ASN A 23 11.942 10.194 5.461 1.00 0.00 O ATOM 330 ND2 ASN A 23 11.004 10.111 7.446 1.00 0.00 N ATOM 0 H ASN A 23 10.513 5.992 4.889 1.00 0.00 H new ATOM 0 HA ASN A 23 12.179 8.179 4.282 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.000 7.977 5.721 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.072 7.527 7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.221 11.094 7.609 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.515 9.571 8.160 1.00 0.00 H new ATOM 337 N LYS A 24 13.361 6.049 6.505 1.00 0.00 N ATOM 338 CA LYS A 24 14.574 5.653 7.211 1.00 0.00 C ATOM 339 C LYS A 24 15.604 5.087 6.238 1.00 0.00 C ATOM 340 O LYS A 24 16.731 5.577 6.158 1.00 0.00 O ATOM 341 CB LYS A 24 14.241 4.608 8.275 1.00 0.00 C ATOM 342 CG LYS A 24 15.288 4.647 9.397 1.00 0.00 C ATOM 343 CD LYS A 24 14.878 5.680 10.455 1.00 0.00 C ATOM 344 CE LYS A 24 13.852 5.058 11.405 1.00 0.00 C ATOM 345 NZ LYS A 24 14.533 4.632 12.661 1.00 0.00 N ATOM 0 H LYS A 24 12.573 5.412 6.623 1.00 0.00 H new ATOM 0 HA LYS A 24 14.996 6.536 7.691 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.249 4.798 8.685 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.215 3.615 7.826 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.381 3.662 9.854 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.265 4.902 8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.753 6.011 11.014 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.456 6.562 9.973 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.066 5.779 11.631 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.373 4.202 10.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.837 4.209 13.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.268 3.931 12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.970 5.458 13.116 1.00 0.00 H new ATOM 359 N LEU A 25 15.210 4.051 5.504 1.00 0.00 N ATOM 360 CA LEU A 25 16.106 3.422 4.540 1.00 0.00 C ATOM 361 C LEU A 25 15.309 2.759 3.421 1.00 0.00 C ATOM 362 O LEU A 25 15.781 2.664 2.289 1.00 0.00 O ATOM 363 CB LEU A 25 16.974 2.375 5.246 1.00 0.00 C ATOM 364 CG LEU A 25 16.081 1.271 5.839 1.00 0.00 C ATOM 365 CD1 LEU A 25 16.119 0.030 4.941 1.00 0.00 C ATOM 366 CD2 LEU A 25 16.588 0.895 7.236 1.00 0.00 C ATOM 0 H LEU A 25 14.282 3.631 5.558 1.00 0.00 H new ATOM 0 HA LEU A 25 16.745 4.191 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 25 17.683 1.942 4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 25 17.558 2.847 6.036 1.00 0.00 H new ATOM 0 HG LEU A 25 15.058 1.640 5.905 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.485 -0.747 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.756 0.289 3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 25 17.143 -0.336 4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.955 0.113 7.655 1.00 0.00 H new ATOM 0 HD22 LEU A 25 17.613 0.532 7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.557 1.772 7.883 1.00 0.00 H new HETATM 378 N NH2 A 26 14.118 2.291 3.674 1.00 0.00 N TER 381 NH2 A 26